5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide

C25H21FN6O2S — CID 155146715

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)Nc1cnn(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C25H21FN6O2S/c1-14(15-3-6-18(26)7-4-15)32-13-19(12-29-32)30-23(33)20-9-17(11-28-24(20)34-2)16-5-8-21-22(10-16)35-25(27)31-21/h3-14H,1-2H3,(H2,27,31)(H,30,33)
InChIKeyBVLZUDHAGCQTAE-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.15
Rot. Bonds6

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide

5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155146715) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155146715
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)Nc1cnn(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C25H21FN6O2S/c1-14(15-3-6-18(26)7-4-15)32-13-19(12-29-32)30-23(33)20-9-17(11-28-24(20)34-2)16-5-8-21-22(10-16)35-25(27)31-21/h3-14H,1-2H3,(H2,27,31)(H,30,33)
InChIKeyBVLZUDHAGCQTAE-UHFFFAOYSA-N
XLogP5.15
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide (CID 155146715) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)Nc1cnn(C(C)c2ccc(F)cc2)c1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is BVLZUDHAGCQTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-14(15-3-6-18(26)7-4-15)32-13-19(12-29-32)30-23(33)20-9-17(11-28-24(20)34-2)16-5-8-21-22(10-16)35-25(27)31-21/h3-14H,1-2H3,(H2,27,31)(H,30,33).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155146715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).